MMsINC Database Search


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MMsINC code: MMs02781385

Type: Neutral
Formula: C₂₅H₂₅ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)N(Cc2ccc(cc2)C)CC(=O)N2CCc3c(C2)cccc3)cc1

InChI:

InChI=1/C25H25ClN2O3S/c1-19-6-8-20(9-7-19)16-28(32(30,31)24-12-10-23(26)11-13-24)18-25(29)27-15-14-21-4-2-3-5-22(21)17-27/h2-13H,14-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1546 kcal/mol

Physical Properties
Molecular Weight: 469.005 g/mol	logS: -6.2929	SlogP: 4.95699	Reactive groups: 0

Topological Properties
Globularity: 0.174696	Sterimol/B1: 2.47129	Sterimol/B2: 2.84796	Sterimol/B3: 7.75766
Sterimol/B4: 8.31342	Sterimol/L: 16.7799

Surface and Volume Properties
Accessible surface: 715.28	Positive charged surface: 374.634	Negative charged surface: 340.646	Volume: 430.625
Hydrophobic surface: 632.582	Hydrophilic surface: 82.698

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.